[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methylurea

C8H16N4O — CID 59888708

IUPAC[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methylurea
SMILESNC(=O)NC[C@H]1NCC2CNC[C@H]21
InChIInChI=1S/C8H16N4O/c9-8(13)12-4-7-6-3-10-1-5(6)2-11-7/h5-7,10-11H,1-4H2,(H3,9,12,13)/t5?,6-,7-/m1/s1
InChIKeyISDTXOLUKKCKBJ-JXBXZBNISA-N
MW184.24 g/mol
LogP-1.54
Rot. Bonds2

About [(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methylurea

[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methylurea (PubChem CID 59888708) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is [(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methylurea.

Molecular Properties

Compound Name[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methylurea
PubChem CID59888708
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methylurea
SMILESNC(=O)NC[C@H]1NCC2CNC[C@H]21
InChIInChI=1S/C8H16N4O/c9-8(13)12-4-7-6-3-10-1-5(6)2-11-7/h5-7,10-11H,1-4H2,(H3,9,12,13)/t5?,6-,7-/m1/s1
InChIKeyISDTXOLUKKCKBJ-JXBXZBNISA-N
XLogP-1.54
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methylurea?
The IUPAC name of [(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methylurea (CID 59888708) is [(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methylurea.
What is the SMILES notation for [(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methylurea?
The canonical SMILES for [(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methylurea is NC(=O)NC[C@H]1NCC2CNC[C@H]21.
What is the InChIKey of [(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methylurea?
The InChIKey is ISDTXOLUKKCKBJ-JXBXZBNISA-N. The full InChI is InChI=1S/C8H16N4O/c9-8(13)12-4-7-6-3-10-1-5(6)2-11-7/h5-7,10-11H,1-4H2,(H3,9,12,13)/t5?,6-,7-/m1/s1.
What are the key properties of [(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methylurea?
[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methylurea has a molecular weight of 184.24 g/mol, XLogP of -1.54, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methylurea is sourced from PubChem (CID 59888708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).